1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

C26H29N5O3S — CID 26224554

About 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 26224554) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• PubChem CID: 26224554
• Molecular Formula: C26H29N5O3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• SMILES: Cc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)s1
• InChI: InChI=1S/C26H29N5O3S/c1-18-7-8-22(35-18)25(33)30-13-10-21-20(17-30)24(26(34)29-14-11-23(32)27-12-16-29)28-31(21)15-9-19-5-3-2-4-6-19/h2-8H,9-17H2,1H3,(H,27,32)
• InChIKey: ZSVNHFXWJLIKAA-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?

The IUPAC name of 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 26224554) is 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCNC(=O)CC4)nn3CCc3ccccc3)C2)s1.

What is the InChIKey of 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?

The InChIKey is ZSVNHFXWJLIKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-18-7-8-22(35-18)25(33)30-13-10-21-20(17-30)24(26(34)29-14-11-23(32)27-12-16-29)28-31(21)15-9-19-5-3-2-4-6-19/h2-8H,9-17H2,1H3,(H,27,32).

What are the key properties of 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?

1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 491.62 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26224554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).